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Kirromycin

CAT: 1596-AR-K01832-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-K01832-01Size:10 Units
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CAS Number
50935-71-2
Molecular Formula
C43H60N2O12
Molecular Weight
796.96
API Name
Kirromycin

Chemical Information

Kirromycin

Mocimycin is a C-glycosyl compound.

CAS Number50935-71-2
PubChem CID135484176
IUPAC Name(2S)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-2-oxo-1H-pyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]butanamide
Molecular FormulaC43H60N2O12
Molecular Weight796.9
XLogP3.8
Topological Polar Surface Area224
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Heavy Atom Count57
Formal Charge0
Complexity1720
SMILES
CC[C@H](C(=O)NC/C=C/C=C(\C)/[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C@H](O1)/C=C/C=C/C=C(\C)/C(=O)C2=C(C=CNC2=O)O)O)O)OC)[C@@]3([C@@H]([C@@H](C([C@@H](O3)/C=C/C=C\C)(C)C)O)O)O
InChI
InChI=1S/C43H60N2O12/c1-9-11-13-21-31-42(6,7)38(50)39(51)43(54,57-31)28(10-2)40(52)44-23-17-16-19-26(4)36(55-8)27(5)37-35(49)34(48)30(56-37)20-15-12-14-18-25(3)33(47)32-29(46)22-24-45-41(32)53/h9,11-22,24,27-28,30-31,34-39,48-51,54H,10,23H2,1-8H3,(H,44,52)(H2,45,46,53)/b11-9-,14-12+,17-16+,20-15+,21-13+,25-18+,26-19+/t27-,28-,30-,31+,34+,35+,36-,37+,38+,39-,43-/m1/s1
InChIKey
HMSYAPGFKGSXAJ-PAHGNTJYSA-N
Chemical Structure
2D Structure
2D structure of Kirromycin
CAS: 50935-71-2
CID: 135484176
Formula: C43H60N2O12
MW: 796.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight796.9
XLogP33.8
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Exact Mass796.41462535
Monoisotopic Mass796.41462535
Topological Polar Surface Area224 Ų
Heavy Atom Count57
Formal Charge0
Complexity1720
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count7
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-122386-01Kirromycin
sc-250209Kirromycin from Streptomyces collinus
207255-01Kirromycin (Mocimycin, Delvomycin, MYC 8003, NSC 316094)

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